3-(4-Methoxyphenoxy)propionic acid

HCID 290478

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Basic information

CAS: 20811-60-3
Standard SMILES: COc1ccc(OCCC(=O)O)cc1
InChIKey: SGTCAUQLJIKBMM-UHFFFAOYSA-N
Molecular formula: C10H12O4
Average molar mass: 196.2 g/mol
Monoisotopic mass: 196.07355886

Overview

3-(4-methoxyphenoxy)propanoic acid is a carboxylic acid and an aromatic ether.

Names & identifiers

Preferred name: 3-(4-Methoxyphenoxy)propionic acid
IUPAC: 3-(4-methoxyphenoxy)propanoic acid
English name: 3-(4-METHOXYPHENOXY)PROPANOIC ACID
Molecular formula: C10H12O4
Molecular weight: 196.2

Names & synonyms

3-(4-methoxyphenoxy)propionic acidRefChem:493206622-380-23-(4-methoxyphenoxy)propanoic acid20811-60-3Propanoic acid, 3-(4-methoxyphenoxy)-3-(4-Methoxy-phenoxy)-propionic acidMFCD00020515NSC153948Propanoic acid,3-(4-methoxyphenoxy)-IFLab1_006192IFLab2_000214

Show more names

AKOS BC-0464BUTTPARK 80\07-08IFLAB-BB F1575-01113-(p-Methoxyphenoxy)propionic acid3-(p-Methoxyphenoxy)propanoic acid

SCHEMBL1807043SCHEMBL11130956DTXSID003028143-(4-methoxyphenoxy)propanoicacidCHEBI:228726SGTCAUQLJIKBMM-UHFFFAOYSA-NHMS1429J10BBL027859

Database identifiers

CAS: 20811-60-3
PubChem CID: 290478
DTXSID: DTXSID00302814
ChEBI: CHEBI:228726
EC Number: 622-380-2
Nikkaji: J248.154E

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 110.5 °C · 110.5 °C
Boiling point: 321.7 · 321.7±17.0 °C(Predicted)
Density: 1.188 · 1.188±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.14 · 4.14±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C10H12O4/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey: SGTCAUQLJIKBMM-UHFFFAOYSA-N
SMILES: C(O)(=O)CCOC1=CC=C(OC)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2918999090 · 2918999090